MMsINC Database Search


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MMsINC code: MMs02275041

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O(C)c1cc(C(=O)Cc2cc(OC)c(OC)cc2)c(cc1OC)C

InChI:

InChI=1/C19H22O5/c1-12-8-17(22-3)19(24-5)11-14(12)15(20)9-13-6-7-16(21-2)18(10-13)23-4/h6-8,10-11H,9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.476 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -4.1946	SlogP: 3.45479	Reactive groups: 0

Topological Properties
Globularity: 0.123383	Sterimol/B1: 2.26533	Sterimol/B2: 3.5207	Sterimol/B3: 5.91963
Sterimol/B4: 8.55548	Sterimol/L: 18.2888

Surface and Volume Properties
Accessible surface: 606.333	Positive charged surface: 487.002	Negative charged surface: 119.331	Volume: 323.625
Hydrophobic surface: 556.675	Hydrophilic surface: 49.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.